[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline

C56H48N6O7 — CID 167612006

IUPAC[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
SMILESNc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(N)cc3)cc2)cc1.Nc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C24H20N2O2.C20H16N2O4.C12H12N2O/c25-19-5-13-23(14-6-19)27-21-9-1-17(2-10-21)18-3-11-22(12-4-18)28-24-15-7-20(26)8-16-24;21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-16H,25-26H2;1-12H,21-22H2;1-8H,13-14H2
InChIKeyLEOHVXXCNVCDPO-UHFFFAOYSA-N
MW917.03 g/mol
LogP12.04
Rot. Bonds11

About [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline

[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline (PubChem CID 167612006) has the molecular formula C56H48N6O7 and a molecular weight of 917.03 g/mol. Its IUPAC name is [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline.

Molecular Properties

Compound Name[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
PubChem CID167612006
Molecular FormulaC56H48N6O7
Molecular Weight917.03 g/mol
Exact Mass916.36
IUPAC Name[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
SMILESNc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(N)cc3)cc2)cc1.Nc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C24H20N2O2.C20H16N2O4.C12H12N2O/c25-19-5-13-23(14-6-19)27-21-9-1-17(2-10-21)18-3-11-22(12-4-18)28-24-15-7-20(26)8-16-24;21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-16H,25-26H2;1-12H,21-22H2;1-8H,13-14H2
InChIKeyLEOHVXXCNVCDPO-UHFFFAOYSA-N
XLogP12.04
TPSA236.41 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.03
LogP ≤ 512.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693
[4-[1-(4-aminophenyl)ethenoxy]phenyl] 4-aminobenzoate
CID 158295997
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate
CID 68526564
[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
[4-(4-aminobenzoyl)oxyphenyl]methyl 4-aminobenzoate
CID 154692007

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline?
The IUPAC name of [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline (CID 167612006) is [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline.
What is the SMILES notation for [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline?
The canonical SMILES for [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline is Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(N)cc3)cc2)cc1.Nc1ccc(Oc2ccc(-c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline?
The InChIKey is LEOHVXXCNVCDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2.C20H16N2O4.C12H12N2O/c25-19-5-13-23(14-6-19)27-21-9-1-17(2-10-21)18-3-11-22(12-4-18)28-24-15-7-20(26)8-16-24;21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-16H,25-26H2;1-12H,21-22H2;1-8H,13-14H2.
What are the key properties of [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline?
[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline has a molecular weight of 917.03 g/mol, XLogP of 12.04, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline is sourced from PubChem (CID 167612006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).